CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14191_p0_t0 (11851)

Formula C₁₃H₁₃N₃

MW 211.27

InChIKey OWRCNXZUPFZXOS-RVQYIEHVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 3.3911

PSA 47.91

MR 68.1651

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.43548

PM7_Total_Energy_ev -2329.54763

PM7_Electronic_Energy_ev -14361.77696

PM7_Dipole_Debye 3.78399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.696

PM7_LUMO_Energy_ev -0.15

PM7_COSMO_Area_square_ang 252.83

PM7_COSMO_Volue_cubic_ang 262.02

PM7_Electron_Affinity_ev 0.15

PM7_Ionization_Energy_ev 8.696

PM7_Energy_Gap_ev 8.546

PM7_Global_Hardness_ev 4.273

PM7_Global_Softness_ev 0.23402761525860052

PM7_Chemical_Potential_ev -4.423

PM7_Electronigativity_ev 4.423

PM7_Back_Donation_Energy_ev -1.06825

PM7_Electrophilicity_ev 2.289132810671659

OPENEYE_Name 1,3-diphenylguanidine

SMILES c1ccc(cc1)NC(=N)Nc2ccccc2

Canonical_SMILES N=C(Nc1ccccc1)Nc1ccccc1

InChI 1/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16)/f/h14-16H

InChI_3D 1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/F:m/E:m/rA:29nCCCCCCCCCCCCCNNNHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s11s13;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s15;s16;/rC:;4.1226,6.3906,0;-.8675,.4975,0;.8675,.4975,0;4.1255,5.3906,0;3.258,6.8931,0;-.8675,1.5027,0;.8675,1.5027,0;3.255,4.888,0;2.3875,6.3905,0;0,2.0104,0;2.3816,5.3854,0;.866,3.5104,0;1.7321,3.0104,0;0,3.0104,0;.866,4.5104,0;0,-.5,0;4.5556,6.6406,0;-1.3001,.2469,0;1.3001,.2469,0;4.5589,5.1412,0;3.2588,7.3931,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2565,4.388,0;1.9552,6.6418,0;2.1651,3.2604,0;-.433,3.2604,0;.433,4.7604,0;

Duplicates DB14191_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14191_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14191_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14191_p0_t0.sdf

Formula	C₁₃H₁₃N₃
MW	211.27
InChIKey	OWRCNXZUPFZXOS-RVQYIEHVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	3.3911
PSA	47.91
MR	68.1651
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.43548
PM7_Total_Energy_ev	-2329.54763
PM7_Electronic_Energy_ev	-14361.77696
PM7_Dipole_Debye	3.78399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.696
PM7_LUMO_Energy_ev	-0.15
PM7_COSMO_Area_square_ang	252.83
PM7_COSMO_Volue_cubic_ang	262.02
PM7_Electron_Affinity_ev	0.15
PM7_Ionization_Energy_ev	8.696
PM7_Energy_Gap_ev	8.546
PM7_Global_Hardness_ev	4.273
PM7_Global_Softness_ev	0.23402761525860052
PM7_Chemical_Potential_ev	-4.423
PM7_Electronigativity_ev	4.423
PM7_Back_Donation_Energy_ev	-1.06825
PM7_Electrophilicity_ev	2.289132810671659
OPENEYE_Name	1,3-diphenylguanidine
SMILES	c1ccc(cc1)NC(=N)Nc2ccccc2
Canonical_SMILES	N=C(Nc1ccccc1)Nc1ccccc1
InChI	1/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16)/f/h14-16H
InChI_3D	1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/F:m/E:m/rA:29nCCCCCCCCCCCCCNNNHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s11s13;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s15;s16;/rC:;4.1226,6.3906,0;-.8675,.4975,0;.8675,.4975,0;4.1255,5.3906,0;3.258,6.8931,0;-.8675,1.5027,0;.8675,1.5027,0;3.255,4.888,0;2.3875,6.3905,0;0,2.0104,0;2.3816,5.3854,0;.866,3.5104,0;1.7321,3.0104,0;0,3.0104,0;.866,4.5104,0;0,-.5,0;4.5556,6.6406,0;-1.3001,.2469,0;1.3001,.2469,0;4.5589,5.1412,0;3.2588,7.3931,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2565,4.388,0;1.9552,6.6418,0;2.1651,3.2604,0;-.433,3.2604,0;.433,4.7604,0;
Duplicates	DB14191_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14191_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14191_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14191_p0_t0.sdf